6-methoxy-2,3-dihydro-1H-phenalen-1-one

• ChemBase ID: 167720
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1ccc2c3c1C(=O)CCc3ccc2OC
• Canonical SMILES: COc1ccc2c3c1cccc3C(=O)CC2
• InChI: InChI=1S/C14H12O2/c1-16-13-8-6-9-5-7-12(15)10-3-2-4-11(13)14(9)10/h2-4,6,8H,5,7H2,1H3
• InChIKey: GIMNHZUOPYYVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3-dihydro-1H-phenalen-1-one
• IUPAC Traditional name: 6-methoxy-2,3-dihydrophenalen-1-one
• Synonyms: 2,3-Dihydro-6-methoxy-1H-phenalen-1-one; 2,3-Dihydro-6-methoxy-phenalen-1-one

Database IDs

• CAS Number: 100621-80-5
• PubChem SID: 162261853
• PubChem CID: 2825911

CALCULATED PROPERTIES

• Acid pKa: 16.397762
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6683614
• LogD (pH = 7.4): 2.6683614
• Log P: 2.6683614
• Molar Refractivity: 62.6391 cm^3
• Polarizability: 25.240883 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D449585

Intermediate in the preparation of 3-Hydroxy Benzopyrene (H829400). Can be used in the preparation of oxobenzathracene derivatives as fluorescent dyes.